CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9645 (4422)

Formula C₁₃H₁₄O₃

MW 218.25

InChIKey KWZYQHQNOWRQRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.2597

PSA 46.53

MR 61.0893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.91688

PM7_Total_Energy_ev -2670.87457

PM7_Electronic_Energy_ev -16387.86539

PM7_Dipole_Debye 4.82044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 250.47

PM7_COSMO_Volue_cubic_ang 268.84

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.888

PM7_Global_Hardness_ev 4.444

PM7_Global_Softness_ev 0.22502250225022502

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.111

PM7_Electrophilicity_ev 2.7836044104410442

OPENEYE_Name 1-[(2~{S},3~{R})-3-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone

SMILES c1cc2c(cc1C(=O)C)C(C(O2)C(=C)C)O

Canonical_SMILES CC(=C)[C@@H]1Oc2c([C@H]1O)cc(cc2)C(=O)C

InChI 1/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3

InChI_3D 1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1

AuxInfo 1/0/N:7,13,12,1,2,3,9,8,4,5,6,10,11,14,16,15/rA:30cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;d7;s5;s9s10;s8;s9;d8;s6s11;s10;s1;s2;s3;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;5.5373,1.3644,0;-.8653,-.5013,0;4.5862,1.6734,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;4.3782,2.6515,0;-1.732,-.0025,0;2.6938,1.3169,0;4.2093,-1.1876,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.9088,1.699,0;5.6413,.8754,0;2.4904,-.7693,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;4.2093,-1.6876,0;

Duplicates ChEBI9645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9645.sdf

Formula	C₁₃H₁₄O₃
MW	218.25
InChIKey	KWZYQHQNOWRQRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.2597
PSA	46.53
MR	61.0893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.91688
PM7_Total_Energy_ev	-2670.87457
PM7_Electronic_Energy_ev	-16387.86539
PM7_Dipole_Debye	4.82044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	250.47
PM7_COSMO_Volue_cubic_ang	268.84
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.888
PM7_Global_Hardness_ev	4.444
PM7_Global_Softness_ev	0.22502250225022502
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.111
PM7_Electrophilicity_ev	2.7836044104410442
OPENEYE_Name	1-[(2~{S},3~{R})-3-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
SMILES	c1cc2c(cc1C(=O)C)C(C(O2)C(=C)C)O
Canonical_SMILES	CC(=C)[C@@H]1Oc2c([C@H]1O)cc(cc2)C(=O)C
InChI	1/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3
InChI_3D	1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1
AuxInfo	1/0/N:7,13,12,1,2,3,9,8,4,5,6,10,11,14,16,15/rA:30cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;d7;s5;s9s10;s8;s9;d8;s6s11;s10;s1;s2;s3;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;5.5373,1.3644,0;-.8653,-.5013,0;4.5862,1.6734,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;4.3782,2.6515,0;-1.732,-.0025,0;2.6938,1.3169,0;4.2093,-1.1876,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.9088,1.699,0;5.6413,.8754,0;2.4904,-.7693,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;3.8892,2.5475,0;4.8673,2.7555,0;4.2742,3.1406,0;4.2093,-1.6876,0;
Duplicates	ChEBI9645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9645.sdf